Basic information
- CAS
480-93-3- Standard SMILES
Oc1c[nH]c2ccccc12- InChIKey
PCKPVGOLPKLUHR-UHFFFAOYSA-N- Molecular formula
- C8H7NO
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.05276384
Overview
Indoxyl is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3. It is a heteroaryl hydroxy compound and a member of hydroxyindoles.
Names & identifiers
- Preferred name
- Indoxyl
- IUPAC
- 1H-indol-3-ol
- English name
- 1H-Indol-3-ol
- Molecular formula
- C8H7NO
- Molecular weight
- 133.15
Names & synonyms
1H-Indol-3-olIndoxyl480-93-3DTXSID20861998CHEBI:17840RefChem:791006DTXCID308108363-HYDROXYINDOLE3-HYDROXY-1H-INDOLE1H-INDOLOL3-indololindole-3-ol
Show more names
ISI-6-00261H-INDO-3-OL1-Boc-1H-Indol-3-ol3-Hydroxyindole,97%Phenylephrine Impurity 54
Indole, 3-hydroxy-RARECHEM AH BS 01051,2-DIHYDRO-INDOL-3-ONE3-Hydroxyindole Solution in Methanol, 100ug/mL3-Hydroxyindole (>85%)1H-Indol-3-ol; Indol-3-ol (7CI,8CI); Indoxyl (6CI); 3-HydroxyindoleMFCD02683932SCHEMBL127256
Database identifiers
- CAS
480-93-3、69594-78-1- PubChem CID
- 50591
- DTXSID
DTXSID20861998- ChEBI
CHEBI:17840- EC Number
- 689-424-0
- Nikkaji
- J6.171I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 36 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 126
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 85 · 85-87 °C
- Boiling point
- 245.66 °C · 245.66°C (rough estimate)
- Density
- 1.1475 · 1.1475 (rough estimate)
- refractive index
- 1.526 · 1.5260 (estimate)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly, Sonicated)
- pka
- 10.1 · 10.10±0.40(Predicted)
- form
- Solid
- color
- Dark Green to Black
- Stability
- Light Sensitive
- CAS DataBase Reference
- 480 · 480-93-3(CAS DataBase Reference)
- FDA UNII
- 24 HY3WPJ · BZ24HY3WPJ
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P262, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P337+P317, P361+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501
Chemistry & industry
Pharmacology
Metabolism/MetabolitesIndoxyl is a known human metabolite of indole.
Applications
Uses1H-INDOL-3-OL is a mutation product of toluene-4-monooxygenase (T4MO), that gets spontaneously converted to indigo. Used in the preparation of indolyl-oxadiazoles with anticonvulsant activity.
Uses3-Hydroxyindole is a mutation product of toluene-4-monooxygenase (T4MO), that gets spontaneously converted to indigo. Used in the preparation of indolyl-oxadiazoles with anticonvulsant activity.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: A member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3.
Related reactions
3 records
Compound notes
Loading…